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Application of a Difference Electron Nanoscope (DEN) – a computer hard‐ and software to display 3D electron densities and magnetical structures based on spectroscopic and diffractometric data
Author(s) -
Lottermoser W.,
Steiner K.,
Scharfetter G.,
Weber S.U.,
Grodzicki M.,
Kirfel A.,
Amthauer G.
Publication year - 2014
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.201300208
Subject(s) - chemistry , electron , crystallography , neutron diffraction , lattice (music) , diffraction , antiferromagnetism , electron density , crystal structure , nuclear magnetic resonance , physics , condensed matter physics , optics , nuclear physics , acoustics
The new method presented here reports on combining the advantages of diffraction and spectroscopy techniques by a sophisticated computer software: the Difference Electron Nanoscope (DEN). On the example of synthetic fayalite α‐Fe 2 SiO 4 the possibilities of the DEN are outlined, especially the derivation and display of the fundamental physical property here concerned, the electric field gradient EFG on the Fe bearing M1 site. It is shown within the difference electron densities of the crystal lattice and in connection with surrounding structural units, the distorted oxygen ion octahedra. By using low‐temperature Mössbauer data published elsewhere, the angles between the EFG and the internal magnetic field at the Fe nucleus, H(0), can be taken to fully describe the magnetic ordering of synthetic fayalite in the antiferromagnetic state, with an accuracy normally provided by neutron diffraction. Even small details of the magnetic coupling involved can be detected on the DEN images.